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{
"id": "jvasp-48043",
"created_at": "2022-09-04T14:38:35.682564Z",
"updated_at": "2022-09-04T14:38:35.682584Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n2.979780 -5.161130 0.000000\n2.979780 5.161130 0.000000\n0.000000 0.000000 9.727910\nLi Mn Sb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.905832 Li\n0.000000 0.000000 0.986381 Li\n0.000000 0.000000 0.486381 Li\n0.666667 0.333333 0.405832 Li\n0.838707 0.661913 0.713083 Mn\n0.338087 0.176794 0.713083 Mn\n0.823206 0.161293 0.713083 Mn\n0.176794 0.338087 0.213083 Mn\n0.161293 0.823206 0.213083 Mn\n0.661913 0.838707 0.213083 Mn\n0.333333 0.666667 0.485620 Sb\n0.666667 0.333333 0.985620 Sb\n0.332071 0.192627 0.091976 O\n0.860556 0.667929 0.091976 O\n0.666667 0.333333 0.618012 O\n0.476180 0.033872 0.848720 O\n0.557692 0.523820 0.848720 O\n0.667929 0.860556 0.591976 O\n0.523820 0.557692 0.348720 O\n0.033872 0.476180 0.348720 O\n0.192627 0.332071 0.591976 O\n0.000000 0.000000 0.796788 O\n0.000000 0.000000 0.296788 O\n0.333333 0.666667 0.118012 O\n0.966128 0.442308 0.848720 O\n0.139444 0.807373 0.591976 O\n0.442308 0.966128 0.348720 O\n0.807373 0.139444 0.091976 O\n",
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{
"id": "jvasp-54487",
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"structure_string": "Sr12 In4 P12\n1.0\n4.346039 0.000000 0.000000\n0.000000 12.862268 0.000000\n0.000000 0.000000 13.890282\nSr In P\n12 4 12\ndirect\n0.750000 0.644666 0.003610 Sr\n0.250000 0.773796 0.793208 Sr\n0.250000 0.855334 0.503610 Sr\n0.750000 0.144666 0.496389 Sr\n0.750000 0.927855 0.105120 Sr\n0.250000 0.355334 0.996389 Sr\n0.750000 0.726205 0.293208 Sr\n0.750000 0.427855 0.394880 Sr\n0.250000 0.572145 0.605120 Sr\n0.250000 0.072145 0.894880 Sr\n0.250000 0.273796 0.706791 Sr\n0.750000 0.226205 0.206791 Sr\n0.250000 0.552592 0.201518 In\n0.250000 0.052592 0.298482 In\n0.750000 0.947409 0.701518 In\n0.750000 0.447409 0.798482 In\n0.750000 0.256176 0.872317 P\n0.250000 0.596814 0.386237 P\n0.250000 0.096814 0.113763 P\n0.750000 0.403186 0.613763 P\n0.250000 0.243824 0.372317 P\n0.250000 0.547927 0.858126 P\n0.750000 0.452073 0.141873 P\n0.750000 0.952073 0.358127 P\n0.250000 0.047927 0.641873 P\n0.750000 0.756176 0.627683 P\n0.750000 0.903186 0.886237 P\n0.250000 0.743824 0.127683 P\n",
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{
"id": "jvasp-116566",
"created_at": "2022-09-04T14:38:44.003697Z",
"updated_at": "2022-09-04T14:38:44.003741Z",
"structure_string": "Yb4 Ga18 Co6\n1.0\n7.276332 -0.004038 0.000000\n-3.593404 6.327121 0.000000\n-0.000000 -0.000000 9.530784\nYb Ga Co\n4 18 6\ndirect\n0.331037 0.001100 0.250000 Yb\n0.998900 0.668962 0.750000 Yb\n0.668963 0.998900 0.750000 Yb\n0.001100 0.331037 0.250000 Yb\n0.665187 0.445708 0.250000 Ga\n0.554292 0.334813 0.750000 Ga\n0.334813 0.554291 0.750000 Ga\n0.445709 0.665187 0.250000 Ga\n0.881745 0.881744 0.250000 Ga\n0.118255 0.118255 0.750000 Ga\n0.334923 0.334923 0.438960 Ga\n0.665077 0.665077 0.561040 Ga\n0.334923 0.334923 0.061040 Ga\n0.002157 0.334130 0.568624 Ga\n0.665870 0.997842 0.431376 Ga\n0.002157 0.334130 0.931375 Ga\n0.665870 0.997842 0.068624 Ga\n0.997843 0.665869 0.431376 Ga\n0.334130 0.002157 0.568624 Ga\n0.997843 0.665869 0.068624 Ga\n0.334130 0.002157 0.931375 Ga\n0.665077 0.665077 0.938959 Ga\n0.671713 0.328287 -0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.328287 0.671713 -0.000000 Co\n0.328287 0.671713 0.500000 Co\n0.671713 0.328287 0.500000 Co\n",
"nsites": 28,
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"formula_full": "Yb4 Ga18 Co6",
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{
"id": "jvasp-57107",
"created_at": "2022-09-04T14:38:31.873006Z",
"updated_at": "2022-09-04T14:38:31.873027Z",
"structure_string": "U4 Au2 F22\n1.0\n5.876128 0.000000 2.322656\n2.938064 7.916388 1.161327\n0.028038 0.000000 8.523457\nU Au F\n4 2 22\ndirect\n0.644912 0.210177 0.500001 U\n0.855088 0.500000 0.789825 U\n0.144912 0.500000 0.210177 U\n0.355088 0.789824 0.500001 U\n0.500000 -0.000000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n0.598296 0.068444 0.734965 F\n0.250000 0.679578 0.320423 F\n0.000000 -0.000000 0.500000 F\n0.166739 0.931557 0.734965 F\n0.250000 0.320422 0.679578 F\n-0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.000000 F\n0.750000 0.320422 0.679579 F\n0.429578 0.320422 0.320423 F\n0.750000 0.679578 0.320423 F\n0.070422 0.679578 0.679579 F\n0.098295 0.734964 0.068444 F\n0.500000 0.500000 0.500001 F\n0.901704 0.265036 0.931557 F\n0.401703 0.931557 0.265036 F\n0.570422 0.679578 0.679579 F\n-0.000000 0.500000 0.500000 F\n0.333260 0.265036 0.068444 F\n0.666740 0.734964 0.931557 F\n0.929578 0.320422 0.320423 F\n0.833261 0.068444 0.265036 F\n0.500000 -0.000000 0.500000 F\n",
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"formula_full": "U4 Au2 F22",
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{
"id": "jvasp-118988",
"created_at": "2022-09-04T14:38:31.735106Z",
"updated_at": "2022-09-04T14:38:31.735132Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.941592 -0.018723 0.331105\n0.671448 7.599524 1.247179\n-0.060814 0.015378 11.119804\nLi Mn O\n8 6 14\ndirect\n0.640833 0.163246 0.934312 Li\n0.860598 0.576947 0.199928 Li\n0.000001 0.000000 0.500000 Li\n0.139404 0.423053 0.800072 Li\n0.359168 0.836754 0.065688 Li\n0.429514 0.286499 0.355135 Li\n0.570487 0.713501 0.644865 Li\n0.500000 0.500000 0.000000 Li\n0.612240 0.935326 0.284048 Mn\n0.387761 0.064674 0.715952 Mn\n0.788340 0.357476 0.573933 Mn\n0.035546 0.226388 0.138124 Mn\n0.964456 0.773612 0.861876 Mn\n0.211662 0.642524 0.426068 Mn\n0.598890 0.056897 0.117857 O\n0.517930 0.627317 0.826451 O\n0.427945 0.175723 0.546413 O\n0.270580 0.747944 0.255064 O\n0.084314 0.310414 0.976292 O\n0.148732 0.539713 0.598237 O\n-0.012205 0.108506 0.312058 O\n0.729421 0.252056 0.744936 O\n0.572056 0.824277 0.453587 O\n0.482071 0.372683 0.173549 O\n0.401112 0.943103 0.882143 O\n0.851269 0.460287 0.401763 O\n0.915687 0.689586 0.023708 O\n0.012207 0.891494 0.687942 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn6 O14",
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{
"id": "jvasp-26811",
"created_at": "2022-09-04T14:38:31.751993Z",
"updated_at": "2022-09-04T14:38:31.752046Z",
"structure_string": "Na8 B4 H4 O12\n1.0\n3.464257 0.000000 0.000000\n-0.000000 8.638477 0.000000\n0.000000 0.000000 9.909153\nNa B H O\n8 4 4 12\ndirect\n0.250000 0.571091 0.102650 Na\n0.750001 0.428909 0.897350 Na\n0.750001 0.828000 0.946341 Na\n0.750001 0.928909 0.602650 Na\n0.750001 0.328000 0.553659 Na\n0.250000 0.672000 0.446341 Na\n0.250000 0.172000 0.053659 Na\n0.250000 0.071091 0.397350 Na\n0.250000 0.635575 0.740410 B\n0.250000 0.135575 0.759590 B\n0.750001 0.364425 0.259590 B\n0.750001 0.864425 0.240410 B\n0.750001 0.600651 0.270353 H\n0.750001 0.100651 0.229646 H\n0.250000 0.899349 0.770353 H\n0.250000 0.399349 0.729646 H\n0.750001 0.506673 0.336648 O\n0.250000 0.628131 0.877931 O\n0.250000 0.493327 0.663352 O\n0.750001 0.371870 0.122069 O\n0.250000 0.769097 0.666978 O\n0.250000 0.993328 0.836647 O\n0.750001 0.230903 0.333022 O\n0.250000 0.128130 0.622069 O\n0.750001 0.730903 0.166978 O\n0.750001 0.871870 0.377931 O\n0.750001 0.006673 0.163352 O\n0.250000 0.269097 0.833021 O\n",
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{
"id": "jvasp-56172",
"created_at": "2022-09-04T14:38:36.367006Z",
"updated_at": "2022-09-04T14:38:36.367030Z",
"structure_string": "Mg6 Si16 Ir6\n1.0\n7.544074 -0.000000 4.355573\n2.514691 7.112621 4.355573\n-0.000000 -0.000000 8.711147\nMg Si Ir\n6 16 6\ndirect\n0.349994 0.349994 0.349994 Mg\n0.349994 0.950017 0.349994 Mg\n0.950016 0.349994 0.349994 Mg\n0.000000 0.000000 0.000000 Mg\n0.349994 0.349994 0.950017 Mg\n0.750000 0.750000 0.750000 Mg\n0.574207 0.574207 0.574208 Si\n0.667419 0.389140 0.971720 Si\n0.574207 0.277378 0.574208 Si\n0.389140 0.971720 0.971720 Si\n0.389140 0.971720 0.667419 Si\n0.971720 0.667419 0.389140 Si\n0.971720 0.667419 0.971720 Si\n0.277378 0.574207 0.574208 Si\n0.971720 0.389140 0.667419 Si\n0.971720 0.971720 0.667419 Si\n0.667419 0.971720 0.389140 Si\n0.667419 0.971720 0.971720 Si\n0.971720 0.389140 0.971720 Si\n0.389140 0.667419 0.971720 Si\n0.574207 0.574207 0.277378 Si\n0.971720 0.971720 0.389140 Si\n0.254955 0.745045 0.745045 Ir\n0.254955 0.745045 0.254955 Ir\n0.745044 0.745045 0.254955 Ir\n0.254955 0.254955 0.745045 Ir\n0.745044 0.254955 0.745045 Ir\n0.745044 0.254955 0.254955 Ir\n",
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{
"id": "jvasp-116505",
"created_at": "2022-09-04T14:38:31.868281Z",
"updated_at": "2022-09-04T14:38:31.868318Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.324244 -0.062264 -2.155412\n0.575558 5.729890 -2.740785\n-0.107856 0.005320 7.521670\nLi Mn Co O\n8 2 4 14\ndirect\n0.216982 0.437792 0.145327 Li\n0.931881 0.864617 0.296431 Li\n0.634559 0.273845 0.426021 Li\n0.360080 0.720982 0.563178 Li\n0.067683 0.143753 0.706676 Li\n0.786925 0.568211 0.854940 Li\n0.500375 0.990833 0.006185 Li\n0.430086 0.861663 0.292080 Li\n0.008567 0.995012 0.003276 Mn\n0.708494 0.437454 0.144998 Mn\n0.570251 0.141597 0.712295 Co\n0.286431 0.572498 0.858626 Co\n0.143184 0.282555 0.427099 Co\n0.855615 0.715674 0.569375 Co\n0.105745 0.721587 0.057040 O\n0.880427 0.273970 0.933183 O\n0.603396 0.692015 0.065118 O\n0.295896 0.143044 0.207878 O\n0.018686 0.563087 0.358304 O\n0.746080 0.996094 0.515812 O\n0.443657 0.414002 0.644719 O\n0.165158 0.846101 0.789547 O\n0.560454 0.563934 0.355701 O\n0.259319 0.022396 0.508938 O\n0.984092 0.442675 0.639064 O\n0.693320 0.867823 0.781525 O\n0.408608 0.298884 0.929438 O\n0.834035 0.147911 0.207219 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-47724",
"created_at": "2022-09-04T14:38:33.067403Z",
"updated_at": "2022-09-04T14:38:33.067426Z",
"structure_string": "Li4 Nb2 Cr6 O16\n1.0\n2.953860 -5.116234 0.000000\n2.953860 5.116234 -0.000000\n-0.000000 0.000000 9.530768\nLi Nb Cr O\n4 2 6 16\ndirect\n0.333333 0.666667 0.900833 Li\n0.000000 0.000000 0.994184 Li\n0.000000 0.000000 0.494184 Li\n0.666667 0.333333 0.400833 Li\n0.333333 0.666667 0.492811 Nb\n0.666667 0.333333 0.992811 Nb\n0.830678 0.661355 0.715258 Cr\n0.338645 0.169322 0.715258 Cr\n0.830678 0.169322 0.715258 Cr\n0.661355 0.830678 0.215258 Cr\n0.169322 0.338645 0.215258 Cr\n0.169322 0.830678 0.215258 Cr\n0.835031 0.164969 0.095611 O\n0.329937 0.164969 0.095611 O\n0.666667 0.333333 0.608145 O\n0.963334 0.481667 0.838679 O\n0.518333 0.036666 0.838679 O\n0.164969 0.835031 0.595611 O\n0.481667 0.963334 0.338679 O\n0.481667 0.518333 0.338679 O\n0.670063 0.835031 0.595611 O\n0.000000 0.000000 0.809332 O\n0.000000 0.000000 0.309332 O\n0.333333 0.666667 0.108145 O\n0.518333 0.481667 0.838679 O\n0.164969 0.329937 0.595611 O\n0.036666 0.518333 0.338679 O\n0.835031 0.670063 0.095611 O\n",
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{
"id": "jvasp-59008",
"created_at": "2022-09-04T14:38:38.621508Z",
"updated_at": "2022-09-04T14:38:38.621543Z",
"structure_string": "Cu12 Sb4 Se12\n1.0\n7.065150 0.000000 0.000000\n0.000000 7.981656 0.000000\n0.000000 0.000000 10.535971\nCu Sb Se\n12 4 12\ndirect\n0.072015 0.667256 0.250000 Cu\n0.572015 0.832745 0.750000 Cu\n0.927985 0.332745 0.750000 Cu\n0.427985 0.167255 0.250000 Cu\n0.227606 0.096361 0.044268 Cu\n0.727606 0.403639 0.955732 Cu\n0.272394 0.596361 0.455732 Cu\n0.772394 0.903639 0.544267 Cu\n0.772394 0.903639 0.955732 Cu\n0.272394 0.596361 0.044268 Cu\n0.727606 0.403639 0.544267 Cu\n0.227606 0.096361 0.455732 Cu\n0.905793 0.242116 0.250000 Sb\n0.405793 0.257884 0.750000 Sb\n0.594207 0.742117 0.250000 Sb\n0.094207 0.757884 0.750000 Sb\n0.341847 0.846597 0.931672 Se\n0.841847 0.653404 0.068328 Se\n0.658153 0.153404 0.431672 Se\n0.158153 0.346596 0.568328 Se\n0.138811 0.984673 0.250000 Se\n0.638811 0.515327 0.750000 Se\n0.361189 0.484673 0.250000 Se\n0.861189 0.015327 0.750000 Se\n0.658153 0.153404 0.068328 Se\n0.158153 0.346596 0.931672 Se\n0.841847 0.653404 0.431672 Se\n0.341847 0.846597 0.568328 Se\n",
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{
"id": "jvasp-49967",
"created_at": "2022-09-04T14:38:35.998042Z",
"updated_at": "2022-09-04T14:38:35.998064Z",
"structure_string": "Ba4 Tl8 O16\n1.0\n3.535994 -0.000000 0.000000\n0.000000 10.441740 0.000000\n0.000000 0.000000 12.128870\nBa Tl O\n4 8 16\ndirect\n0.749999 0.245948 0.651007 Ba\n0.250000 0.254052 0.151007 Ba\n0.749999 0.745948 0.848993 Ba\n0.250000 0.754052 0.348993 Ba\n0.250000 0.922496 0.608426 Tl\n0.250000 0.923923 0.107759 Tl\n0.749999 0.577504 0.108426 Tl\n0.749999 0.576077 0.607759 Tl\n0.250000 0.423923 0.392241 Tl\n0.749999 0.076077 0.892241 Tl\n0.749999 0.077504 0.391574 Tl\n0.250000 0.422496 0.891574 Tl\n0.250000 0.519408 0.220056 O\n0.749999 0.879783 0.482436 O\n0.749999 0.790602 0.166704 O\n0.250000 0.709398 0.666704 O\n0.250000 0.620217 0.982436 O\n0.749999 0.578003 0.424903 O\n0.749999 0.480592 0.779944 O\n0.749999 0.078003 0.075097 O\n0.749999 0.379783 0.017564 O\n0.749999 0.290602 0.333296 O\n0.250000 0.209398 0.833296 O\n0.250000 0.120217 0.517564 O\n0.250000 0.921997 0.924903 O\n0.250000 0.019408 0.279944 O\n0.250000 0.421997 0.575097 O\n0.749999 0.980592 0.720056 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"O"
],
"chemical_system": "Ba-O-Tl",
"density": 9.04896928029608,
"density_atomic": 0.06252494173065214,
"volume": 447.82128899247454,
"volume_molar": 9.631581562990428,
"formula_full": "Ba4 Tl8 O16",
"formula_reduced": "BaTl2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1168264528571423,
"spacegroup": 62
},
{
"id": "jvasp-19324",
"created_at": "2022-09-04T14:38:35.923498Z",
"updated_at": "2022-09-04T14:38:35.923526Z",
"structure_string": "Mg4 Mn4 F20\n1.0\n0.000000 5.017200 0.019349\n9.470827 0.000000 0.000000\n0.000000 -2.655927 -7.301135\nMg Mn F\n4 4 20\ndirect\n0.525481 0.012728 0.219901 Mg\n0.474519 0.512729 0.280099 Mg\n0.474518 0.987272 0.780098 Mg\n0.525480 0.487272 0.719901 Mg\n0.111822 0.759942 0.372012 Mn\n0.888177 0.259942 0.127987 Mn\n0.888177 0.240059 0.627987 Mn\n0.111822 0.740059 0.872012 Mn\n0.131059 0.102904 0.752938 F\n0.192559 0.139369 0.153487 F\n0.807441 0.639370 0.346512 F\n0.807171 0.158374 0.359489 F\n0.192558 0.360631 0.653487 F\n0.192829 0.658374 0.140511 F\n0.868940 0.602904 0.747061 F\n0.807440 0.860631 0.846512 F\n0.868940 0.897096 0.247061 F\n0.638580 0.110936 0.009778 F\n0.361419 0.889064 0.990222 F\n0.638580 0.389064 0.509777 F\n0.807170 0.341626 0.859488 F\n0.361419 0.610936 0.490222 F\n0.415992 0.619604 0.879599 F\n0.584006 0.119604 0.620400 F\n0.584007 0.380396 0.120400 F\n0.415993 0.880396 0.379599 F\n0.131059 0.397096 0.252939 F\n0.192828 0.841627 0.640511 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"F"
],
"chemical_system": "F-Mg-Mn",
"density": 3.3405243262201183,
"density_atomic": 0.08082170900240124,
"volume": 346.4415730081643,
"volume_molar": 7.451142563467792,
"formula_full": "Mg4 Mn4 F20",
"formula_reduced": "MgMnF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0074858640804598,
"spacegroup": 14
}
]
}